(6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N3O6S — CID 70518411

About (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70518411) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70518411
• Molecular Formula: C21H21N3O6S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3ccc4cccc(O)c4c3)[C@@H]2SC1
• InChI: InChI=1S/C21H21N3O6S/c1-30-9-12-10-31-20-17(19(27)24(20)18(12)21(28)29)23-16(26)8-22-13-6-5-11-3-2-4-15(25)14(11)7-13/h2-7,17,20,22,25H,8-10H2,1H3,(H,23,26)(H,28,29)/t17?,20-/m0/s1
• InChIKey: KNGGKSSUNKRHCS-OZBJMMHXSA-N
• XLogP: 1.34
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70518411) is (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3ccc4cccc(O)c4c3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KNGGKSSUNKRHCS-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-30-9-12-10-31-20-17(19(27)24(20)18(12)21(28)29)23-16(26)8-22-13-6-5-11-3-2-4-15(25)14(11)7-13/h2-7,17,20,22,25H,8-10H2,1H3,(H,23,26)(H,28,29)/t17?,20-/m0/s1.

What are the key properties of (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 443.48 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[(8-hydroxynaphthalen-2-yl)amino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70518411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).